N-methyl-3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide

• ChemBase编号: 620801
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O2/c1-11-14(10-23(3)8-7-15(24)21-2)22-16(25-11)12-5-4-6-13(9-12)17(18,19)20/h4-6,9H,7-8,10H2,1-3H3,(H,21,24)
• InChIKey: OETILHKHCABTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.478086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053270735
• LogD (pH = 7.4): 1.7387358
• Log P: 2.1719153
• 摩尔折射率: 98.5158 cm^3
• 极化性: 33.201992 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6